1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea

C13H14F2N4OS — CID 19571852

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCn1ccc(CNC(=S)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C13H14F2N4OS/c1-19-7-6-9(18-19)8-16-13(21)17-10-4-2-3-5-11(10)20-12(14)15/h2-7,12H,8H2,1H3,(H2,16,17,21)
InChIKeyUDUKCKXJGKDAQW-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.51
Rot. Bonds5

About 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea

1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19571852) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19571852
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCn1ccc(CNC(=S)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C13H14F2N4OS/c1-19-7-6-9(18-19)8-16-13(21)17-10-4-2-3-5-11(10)20-12(14)15/h2-7,12H,8H2,1H3,(H2,16,17,21)
InChIKeyUDUKCKXJGKDAQW-UHFFFAOYSA-N
XLogP2.51
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326891
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324966
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571839
1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2384385
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
2-[4-[[2-(difluoromethoxy)anilino]methyl]pyrazol-1-yl]ethanol
CID 64831321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19571852) is 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is Cn1ccc(CNC(=S)Nc2ccccc2OC(F)F)n1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is UDUKCKXJGKDAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-19-7-6-9(18-19)8-16-13(21)17-10-4-2-3-5-11(10)20-12(14)15/h2-7,12H,8H2,1H3,(H2,16,17,21).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 312.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19571852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).